3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioic S-acid

C7H7F3N4OS — CID 155331103

IUPAC3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioic S-acid
SMILESO=C(S)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C7H7F3N4OS/c8-7(9,10)5-12-11-4-3-13(6(15)16)1-2-14(4)5/h1-3H2,(H,15,16)
InChIKeyVCFUJEIHXYNKIV-UHFFFAOYSA-N
MW252.22 g/mol
LogP1.16
Rot. Bonds

About 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioic S-acid

3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioic S-acid (PubChem CID 155331103) has the molecular formula C7H7F3N4OS and a molecular weight of 252.22 g/mol. Its IUPAC name is 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioic S-acid.

Molecular Properties

Compound Name3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioic S-acid
PubChem CID155331103
Molecular FormulaC7H7F3N4OS
Molecular Weight252.22 g/mol
Exact Mass252.03
IUPAC Name3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioic S-acid
SMILESO=C(S)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C7H7F3N4OS/c8-7(9,10)5-12-11-4-3-13(6(15)16)1-2-14(4)5/h1-3H2,(H,15,16)
InChIKeyVCFUJEIHXYNKIV-UHFFFAOYSA-N
XLogP1.16
TPSA51.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioic S-acid?
The IUPAC name of 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioic S-acid (CID 155331103) is 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioic S-acid.
What is the SMILES notation for 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioic S-acid?
The canonical SMILES for 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioic S-acid is O=C(S)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioic S-acid?
The InChIKey is VCFUJEIHXYNKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4OS/c8-7(9,10)5-12-11-4-3-13(6(15)16)1-2-14(4)5/h1-3H2,(H,15,16).
What are the key properties of 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioic S-acid?
3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioic S-acid has a molecular weight of 252.22 g/mol, XLogP of 1.16, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioic S-acid is sourced from PubChem (CID 155331103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).